N-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide

C22H28N2O3S — CID 100962662

IUPACN-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide
SMILES[C-]#[N+][C@H](C[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIInChI=1S/C22H28N2O3S/c1-16(2)14-19(24-28(25,26)21-12-6-17(3)7-13-21)15-22(23-4)18-8-10-20(27-5)11-9-18/h6-13,16,19,22,24H,14-15H2,1-3,5H3/t19-,22+/m0/s1
InChIKeyBSKRTOSVTMRCQP-SIKLNZKXSA-N
MW400.54 g/mol
LogP4.75
Rot. Bonds9

About N-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide

N-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 100962662) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide
PubChem CID100962662
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide
SMILES[C-]#[N+][C@H](C[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIInChI=1S/C22H28N2O3S/c1-16(2)14-19(24-28(25,26)21-12-6-17(3)7-13-21)15-22(23-4)18-8-10-20(27-5)11-9-18/h6-13,16,19,22,24H,14-15H2,1-3,5H3/t19-,22+/m0/s1
InChIKeyBSKRTOSVTMRCQP-SIKLNZKXSA-N
XLogP4.75
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-methylbenzenesulfonamide
CID 93488254
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
4-methoxy-N-(3-methyl-1-phenylbutyl)benzenesulfonamide
CID 46764694
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
N-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 43002336
N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 110664230
N-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide
CID 10714413
ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
CID 71579305
N-(2,6-dimethylhept-1-en-4-yl)-4-methylbenzenesulfonamide
CID 57149498
N-[(E)-1-(4-methoxyphenyl)-2-oxopent-3-enyl]-4-methylbenzenesulfonamide
CID 101492710
N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide
CID 134984786

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide (CID 100962662) is N-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide is [C-]#[N+][C@H](C[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1.
What is the InChIKey of N-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is BSKRTOSVTMRCQP-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16(2)14-19(24-28(25,26)21-12-6-17(3)7-13-21)15-22(23-4)18-8-10-20(27-5)11-9-18/h6-13,16,19,22,24H,14-15H2,1-3,5H3/t19-,22+/m0/s1.
What are the key properties of N-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide?
N-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 400.54 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 100962662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).